(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid

C18H21N3O6 — CID 51721496

IUPAC(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
SMILESCOc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(C=O)CC1)cn2CC(=O)O
InChIInChI=1S/C18H21N3O6/c1-27-12-2-3-15-13(8-12)14(9-21(15)10-16(23)24)17(18(25)26)20-6-4-19(11-22)5-7-20/h2-3,8-9,11,17H,4-7,10H2,1H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyFOJQTDAWKWJSFZ-QGZVFWFLSA-N
MW375.38 g/mol
LogP0.63
Rot. Bonds7

About (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid

(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid (PubChem CID 51721496) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
PubChem CID51721496
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
SMILESCOc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(C=O)CC1)cn2CC(=O)O
InChIInChI=1S/C18H21N3O6/c1-27-12-2-3-15-13(8-12)14(9-21(15)10-16(23)24)17(18(25)26)20-6-4-19(11-22)5-7-20/h2-3,8-9,11,17H,4-7,10H2,1H3,(H,23,24)(H,25,26)/t17-/m1/s1
InChIKeyFOJQTDAWKWJSFZ-QGZVFWFLSA-N
XLogP0.63
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid
CID 45495495
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45494588
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 45493355
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45495662
3-[3-[(S)-carboxy-(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-5-methoxyindol-1-yl]propanoic acid
CID 51717574
(2R)-2-(4-acetylpiperazin-1-yl)-2-[5-bromo-1-(carboxymethyl)indol-3-yl]acetic acid
CID 51719698
3-[3-[[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-carboxymethyl]-5-methoxyindol-1-yl]propanoic acid
CID 45494742
2-[1-(carboxymethyl)indol-3-yl]-2-[4-(2-methylprop-2-enyl)piperazin-1-yl]acetic acid
CID 45493430
(2R)-2-[1-(carboxymethyl)indol-3-yl]-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]acetic acid
CID 51719663
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
2-[5-bromo-1-(carboxymethyl)indol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 45495694

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid?
The IUPAC name of (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid (CID 51721496) is (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid.
What is the SMILES notation for (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid?
The canonical SMILES for (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid is COc1ccc2c(c1)c([C@H](C(=O)O)N1CCN(C=O)CC1)cn2CC(=O)O.
What is the InChIKey of (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid?
The InChIKey is FOJQTDAWKWJSFZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-27-12-2-3-15-13(8-12)14(9-21(15)10-16(23)24)17(18(25)26)20-6-4-19(11-22)5-7-20/h2-3,8-9,11,17H,4-7,10H2,1H3,(H,23,24)(H,25,26)/t17-/m1/s1.
What are the key properties of (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid?
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid has a molecular weight of 375.38 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-formylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 51721496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).